BioLiP

PDB

BioLiP

PDB CCD ID:

TYY

Number of entries in BioLiP:

Chemical formula:

C9 H10 N2 O4

InChI:

InChI=1S/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,13H,2,11H2,(H,14,15)/b10-5-/t6-/m0/s1

InChIKey:

FKLZKBKFGLLJJV-HPWAZMHGSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1C=C(O)C(=[N@H])C=C1CC(C(=O)O)N
OpenEye OEToolkits 1.5.0	C1=C(C(=O)C=C(C1=N)O)C[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0	C1=C(C(=O)C=C(C1=N)O)CC(C(=O)O)N
CACTVS 3.341	N[CH](CC1=CC(=N)C(=CC1=O)O)C(O)=O
CACTVS 3.341	N[C@@H](CC1=CC(=N)C(=CC1=O)O)C(O)=O

Name:

3-(4-HYDROXY-3-IMINO-6-OXO-CYCLOHEXA-1,4-DIENYL)-ALANINE

DrugBank:

DB03631

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).